N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide

C23H25FN4O5S — CID 176664790

IUPACN-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCC3)c3cc([N+](=O)[O-])ccc23)ccc1F
InChIInChI=1S/C23H25FN4O5S/c1-23(2,3)26-34(32,33)20-12-14(8-11-18(20)24)22(29)21-17-10-9-16(28(30)31)13-19(17)27(25-21)15-6-4-5-7-15/h8-13,15,26H,4-7H2,1-3H3
InChIKeyXEHFUZQCMNLVQM-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.51
Rot. Bonds6

About N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide

N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide (PubChem CID 176664790) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide
PubChem CID176664790
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC NameN-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCC3)c3cc([N+](=O)[O-])ccc23)ccc1F
InChIInChI=1S/C23H25FN4O5S/c1-23(2,3)26-34(32,33)20-12-14(8-11-18(20)24)22(29)21-17-10-9-16(28(30)31)13-19(17)27(25-21)15-6-4-5-7-15/h8-13,15,26H,4-7H2,1-3H3
InChIKeyXEHFUZQCMNLVQM-UHFFFAOYSA-N
XLogP4.51
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide (CID 176664790) is N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCC3)c3cc([N+](=O)[O-])ccc23)ccc1F.
What is the InChIKey of N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide?
The InChIKey is XEHFUZQCMNLVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-23(2,3)26-34(32,33)20-12-14(8-11-18(20)24)22(29)21-17-10-9-16(28(30)31)13-19(17)27(25-21)15-6-4-5-7-15/h8-13,15,26H,4-7H2,1-3H3.
What are the key properties of N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide?
N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide has a molecular weight of 488.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 176664790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).